REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ftc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKXTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.698 177.584 0.190 0.000 1.274 1 A CA 0.000 52.139 52.037 0.170 0.000 0.836 1 A CB 0.000 19.065 19.000 0.108 0.000 0.831 2 F N -0.041 119.920 119.950 0.019 0.000 2.411 2 F HA 0.739 5.261 4.527 -0.008 0.000 0.324 2 F C 0.438 176.262 175.800 0.039 0.000 1.086 2 F CA -0.535 57.489 58.000 0.040 0.000 1.028 2 F CB 1.983 40.999 39.000 0.027 0.000 1.284 2 F HN 0.375 nan 8.300 nan 0.000 0.501 3 V N 1.797 121.836 119.914 0.208 0.000 2.733 3 V HA 0.342 4.457 4.120 -0.008 0.000 0.306 3 V C -1.041 175.183 176.094 0.217 0.000 1.084 3 V CA -0.966 61.443 62.300 0.182 0.000 0.905 3 V CB 2.025 33.952 31.823 0.173 0.000 1.010 3 V HN 0.421 nan 8.190 nan 0.000 0.424 4 V N 4.738 124.752 119.914 0.167 0.000 2.432 4 V HA 0.489 4.605 4.120 -0.008 0.000 0.271 4 V C 0.790 177.019 176.094 0.225 0.000 1.046 4 V CA 0.170 62.549 62.300 0.131 0.000 0.945 4 V CB 1.360 33.127 31.823 -0.093 0.000 0.992 4 V HN 1.111 nan 8.190 nan 0.000 0.471 5 T N 0.138 114.742 114.554 0.084 0.000 2.797 5 T HA 0.278 4.624 4.350 -0.008 0.000 0.267 5 T C 0.980 175.336 174.700 -0.573 0.000 0.986 5 T CA 0.046 61.845 62.100 -0.500 0.000 0.999 5 T CB 0.724 69.433 68.868 -0.264 0.000 1.508 5 T HN 0.485 nan 8.240 nan 0.000 0.595 6 D N 0.217 120.055 120.400 -0.937 0.000 2.133 6 D HA -0.174 4.461 4.640 -0.008 0.000 0.195 6 D C 1.844 178.144 176.300 -0.000 0.000 0.997 6 D CA 1.293 55.083 54.000 -0.350 0.000 0.840 6 D CB -0.236 40.497 40.800 -0.111 0.000 0.947 6 D HN 0.522 nan 8.370 nan 0.000 0.452 7 N N -0.824 117.907 118.700 0.052 0.000 2.512 7 N HA -0.084 4.651 4.740 -0.008 0.000 0.183 7 N C 1.345 176.944 175.510 0.147 0.000 1.073 7 N CA 0.285 53.403 53.050 0.113 0.000 0.911 7 N CB -0.377 38.171 38.487 0.101 0.000 0.964 7 N HN 0.306 nan 8.380 nan 0.000 0.447 8 C N 0.039 119.459 119.300 0.199 0.000 2.435 8 C HA 0.148 4.604 4.460 -0.008 0.000 0.279 8 C C 0.992 176.166 174.990 0.306 0.000 1.321 8 C CA -0.321 58.846 59.018 0.248 0.000 1.752 8 C CB -1.061 26.855 27.740 0.294 0.000 1.959 8 C HN 0.301 nan 8.230 nan 0.000 0.500 9 I N 2.246 123.013 120.570 0.328 0.000 2.683 9 I HA 0.036 4.201 4.170 -0.008 0.000 0.286 9 I C 1.104 177.250 176.117 0.049 0.000 1.175 9 I CA 0.713 62.127 61.300 0.190 0.000 1.429 9 I CB 0.254 38.276 38.000 0.036 0.000 1.371 9 I HN 0.419 nan 8.210 nan 0.000 0.569 10 K N 2.434 122.806 120.400 -0.047 0.000 3.472 10 K HA -0.226 4.089 4.320 -0.008 0.000 0.315 10 K C 0.685 177.256 176.600 -0.048 0.000 1.320 10 K CA 1.013 57.169 56.287 -0.218 0.000 0.962 10 K CB -1.693 30.377 32.500 -0.716 0.000 1.251 10 K HN 0.773 nan 8.250 nan 0.000 0.443 11 C N -0.132 119.201 119.300 0.055 0.000 2.508 11 C HA 0.154 4.609 4.460 -0.008 0.000 0.303 11 C C 1.322 176.341 174.990 0.048 0.000 1.496 11 C CA 0.289 59.356 59.018 0.082 0.000 2.041 11 C CB -0.069 27.733 27.740 0.103 0.000 2.011 11 C HN 0.612 nan 8.230 nan 0.000 0.655 15 D N 1.601 121.904 120.400 -0.162 0.000 2.144 15 D HA -0.033 4.603 4.640 -0.008 0.000 0.200 15 D C 2.557 178.729 176.300 -0.213 0.000 0.978 15 D CA 1.796 55.706 54.000 -0.150 0.000 0.833 15 D CB -0.377 40.362 40.800 -0.102 0.000 0.961 15 D HN 0.794 nan 8.370 nan 0.000 0.470 16 C N 0.297 119.427 119.300 -0.283 0.000 2.403 16 C HA -0.138 4.317 4.460 -0.008 0.000 0.279 16 C C 2.780 177.391 174.990 -0.632 0.000 1.269 16 C CA 0.609 59.383 59.018 -0.407 0.000 1.774 16 C CB -1.644 25.815 27.740 -0.468 0.000 1.993 16 C HN 0.301 nan 8.230 nan 0.000 0.496 17 V N -0.406 119.093 119.914 -0.691 0.000 2.626 17 V HA -0.086 4.029 4.120 -0.008 0.000 0.252 17 V C 2.546 178.472 176.094 -0.280 0.000 1.067 17 V CA 2.373 64.316 62.300 -0.595 0.000 1.081 17 V CB -1.049 30.517 31.823 -0.429 0.000 0.686 17 V HN 0.418 nan 8.190 nan 0.000 0.468 18 E N 0.522 120.595 120.200 -0.210 0.000 2.187 18 E HA -0.159 4.187 4.350 -0.008 0.000 0.199 18 E C 1.950 178.492 176.600 -0.096 0.000 1.004 18 E CA 1.696 58.019 56.400 -0.129 0.000 0.813 18 E CB -0.502 29.130 29.700 -0.113 0.000 0.736 18 E HN 0.538 nan 8.360 nan 0.000 0.468 19 V N -0.767 119.087 119.914 -0.101 0.000 3.660 19 V HA 0.095 4.210 4.120 -0.008 0.000 0.276 19 V C 0.436 176.510 176.094 -0.033 0.000 1.317 19 V CA -0.044 62.218 62.300 -0.065 0.000 1.097 19 V CB 0.251 32.030 31.823 -0.073 0.000 0.863 19 V HN 0.265 nan 8.190 nan 0.000 0.438 20 C N 3.800 123.098 119.300 -0.004 0.000 2.627 20 C HA 0.280 4.735 4.460 -0.008 0.000 0.404 20 C C 0.182 175.186 174.990 0.024 0.000 1.340 20 C CA -0.855 58.202 59.018 0.065 0.000 1.758 20 C CB 0.680 28.549 27.740 0.214 0.000 2.501 20 C HN 0.497 nan 8.230 nan 0.000 0.588 21 P HA -0.061 nan 4.420 nan 0.000 0.222 21 P C 0.865 178.170 177.300 0.008 0.000 1.153 21 P CA 1.551 64.652 63.100 0.001 0.000 0.798 21 P CB -0.085 31.611 31.700 -0.007 0.000 0.796 22 V N -4.622 115.304 119.914 0.019 0.000 3.621 22 V HA 0.275 4.391 4.120 -0.008 0.000 0.285 22 V C -0.041 176.069 176.094 0.026 0.000 1.346 22 V CA -0.061 62.250 62.300 0.017 0.000 1.104 22 V CB -1.205 30.626 31.823 0.013 0.000 0.913 22 V HN -0.087 nan 8.190 nan 0.000 0.432 23 D N 1.030 121.455 120.400 0.041 0.000 2.689 23 D HA -0.194 4.442 4.640 -0.008 0.000 0.237 23 D C 0.780 177.086 176.300 0.011 0.000 1.148 23 D CA 1.302 55.323 54.000 0.035 0.000 0.656 23 D CB -1.474 39.322 40.800 -0.007 0.000 1.050 23 D HN 0.933 nan 8.370 nan 0.000 0.426 24 C N -1.328 118.005 119.300 0.055 0.000 2.435 24 C HA 0.485 4.941 4.460 -0.008 0.000 0.326 24 C C 0.674 175.614 174.990 -0.084 0.000 1.328 24 C CA -1.109 57.933 59.018 0.040 0.000 1.741 24 C CB -1.661 26.130 27.740 0.085 0.000 1.998 24 C HN 0.110 nan 8.230 nan 0.000 0.585 25 F N 1.212 121.035 119.950 -0.211 0.000 2.408 25 F HA 0.568 5.091 4.527 -0.007 0.000 0.344 25 F C 0.167 175.718 175.800 -0.414 0.000 1.112 25 F CA -0.335 57.580 58.000 -0.141 0.000 1.096 25 F CB 0.629 39.561 39.000 -0.114 0.000 1.129 25 F HN 0.186 nan 8.300 nan 0.000 0.486 26 Y N 1.031 121.485 120.300 0.256 0.000 2.429 26 Y HA 0.329 4.876 4.550 -0.005 0.000 0.342 26 Y C -0.072 175.995 175.900 0.279 0.000 1.004 26 Y CA -1.062 57.197 58.100 0.264 0.000 1.075 26 Y CB 1.597 40.228 38.460 0.286 0.000 1.214 26 Y HN 0.484 nan 8.280 nan 0.000 0.455 27 E N 1.642 121.978 120.200 0.227 0.000 2.174 27 E HA 0.540 4.885 4.350 -0.008 0.000 0.282 27 E C -0.338 175.891 176.600 -0.618 0.000 0.992 27 E CA -0.450 55.900 56.400 -0.084 0.000 0.803 27 E CB 0.908 30.550 29.700 -0.097 0.000 1.090 27 E HN 0.904 nan 8.360 nan 0.000 0.396 28 G N 3.687 111.895 108.800 -0.987 0.000 2.552 28 G HA2 0.298 4.254 3.960 -0.008 0.000 0.324 28 G HA3 0.298 4.254 3.960 -0.008 0.000 0.324 28 G C -2.002 172.508 174.900 -0.649 0.000 1.217 28 G CA -1.409 42.685 45.100 -1.677 0.000 0.989 28 G HN 0.402 nan 8.290 nan 0.000 0.490 29 P HA -0.099 nan 4.420 nan 0.000 0.216 29 P C 0.733 177.961 177.300 -0.121 0.000 1.150 29 P CA 1.695 64.679 63.100 -0.194 0.000 0.843 29 P CB 0.252 31.889 31.700 -0.105 0.000 0.787 30 N N -3.922 114.740 118.700 -0.063 0.000 2.361 30 N HA 0.123 4.858 4.740 -0.008 0.000 0.253 30 N C -0.755 174.856 175.510 0.170 0.000 1.413 30 N CA -0.430 52.625 53.050 0.007 0.000 0.821 30 N CB -0.481 37.983 38.487 -0.037 0.000 1.380 30 N HN 0.024 nan 8.380 nan 0.000 0.493 31 F N -0.023 119.911 119.950 -0.028 0.000 2.713 31 F HA 0.693 5.214 4.527 -0.008 0.000 0.311 31 F C -2.114 173.763 175.800 0.128 0.000 1.141 31 F CA -1.081 56.984 58.000 0.109 0.000 0.939 31 F CB 1.051 40.213 39.000 0.269 0.000 1.325 31 F HN -0.124 nan 8.300 nan 0.000 0.453 32 L N 3.456 124.476 121.223 -0.339 0.000 2.354 32 L HA 0.864 5.199 4.340 -0.008 0.000 0.269 32 L C -0.922 175.765 176.870 -0.305 0.000 1.005 32 L CA -0.879 53.881 54.840 -0.134 0.000 0.819 32 L CB 2.100 44.186 42.059 0.045 0.000 1.311 32 L HN 0.556 nan 8.230 nan 0.000 0.423 33 V N -0.096 119.868 119.914 0.085 0.000 3.040 33 V HA 0.665 4.781 4.120 -0.008 0.000 0.312 33 V C -0.465 175.632 176.094 0.005 0.000 1.115 33 V CA -0.819 61.492 62.300 0.017 0.000 0.998 33 V CB 2.060 33.961 31.823 0.130 0.000 1.042 33 V HN 0.539 nan 8.190 nan 0.000 0.433 34 I N 2.606 123.105 120.570 -0.119 0.000 2.336 34 I HA 0.362 4.527 4.170 -0.008 0.000 0.292 34 I C -0.188 175.935 176.117 0.009 0.000 0.991 34 I CA -0.574 60.572 61.300 -0.256 0.000 1.227 34 I CB 1.132 38.938 38.000 -0.324 0.000 1.366 34 I HN 0.772 nan 8.210 nan 0.000 0.466 35 H N 9.318 128.417 119.070 0.050 0.000 3.017 35 H HA 0.137 4.689 4.556 -0.007 0.000 0.276 35 H C -1.709 173.626 175.328 0.011 0.000 1.062 35 H CA -2.113 53.961 56.048 0.044 0.000 1.486 35 H CB 1.184 31.015 29.762 0.116 0.000 1.507 35 H HN 0.379 nan 8.280 nan 0.000 0.508 36 P HA -0.130 nan 4.420 nan 0.000 0.219 36 P C 0.421 177.823 177.300 0.170 0.000 1.146 36 P CA 0.950 64.145 63.100 0.157 0.000 0.808 36 P CB 0.634 32.378 31.700 0.073 0.000 0.779 37 D N -0.151 120.401 120.400 0.252 0.000 2.348 37 D HA -0.031 4.604 4.640 -0.008 0.000 0.211 37 D C 1.753 178.038 176.300 -0.025 0.000 0.998 37 D CA 0.663 54.711 54.000 0.080 0.000 0.873 37 D CB -0.014 40.815 40.800 0.049 0.000 0.925 37 D HN 0.414 nan 8.370 nan 0.000 0.524 38 E N -0.087 120.082 120.200 -0.053 0.000 2.251 38 E HA 0.034 4.379 4.350 -0.008 0.000 0.194 38 E C 0.740 177.347 176.600 0.010 0.000 0.964 38 E CA -0.134 56.230 56.400 -0.059 0.000 0.868 38 E CB 0.357 30.003 29.700 -0.091 0.000 0.828 38 E HN 0.043 nan 8.360 nan 0.000 0.481 39 C N 2.734 122.060 119.300 0.044 0.000 2.590 39 C HA 0.035 4.491 4.460 -0.008 0.000 0.411 39 C C 1.672 176.691 174.990 0.048 0.000 1.420 39 C CA -0.295 58.746 59.018 0.039 0.000 1.643 39 C CB -0.879 26.900 27.740 0.064 0.000 2.528 39 C HN 0.460 nan 8.230 nan 0.000 0.606 40 I N 2.041 122.628 120.570 0.029 0.000 3.855 40 I HA 0.252 4.418 4.170 -0.008 0.000 0.327 40 I C 0.530 176.677 176.117 0.049 0.000 1.359 40 I CA 0.136 61.456 61.300 0.033 0.000 1.142 40 I CB -0.612 37.397 38.000 0.014 0.000 1.041 40 I HN 0.634 nan 8.210 nan 0.000 0.403 41 D N 1.640 122.091 120.400 0.085 0.000 2.811 41 D HA -0.222 4.413 4.640 -0.008 0.000 0.231 41 D C 1.535 177.858 176.300 0.039 0.000 1.157 41 D CA 1.215 55.316 54.000 0.169 0.000 0.716 41 D CB -1.074 39.868 40.800 0.237 0.000 1.077 41 D HN 0.852 nan 8.370 nan 0.000 0.428 42 C N -1.381 117.864 119.300 -0.091 0.000 2.472 42 C HA 0.458 4.914 4.460 -0.008 0.000 0.278 42 C C 1.985 176.855 174.990 -0.199 0.000 1.447 42 C CA 0.800 59.756 59.018 -0.104 0.000 1.773 42 C CB -0.522 27.166 27.740 -0.087 0.000 1.793 42 C HN 0.925 nan 8.230 nan 0.000 0.544 43 A N -0.383 122.121 122.820 -0.527 0.000 2.861 43 A HA -0.205 4.111 4.320 -0.008 0.000 0.261 43 A C 1.031 178.385 177.584 -0.384 0.000 1.351 43 A CA 1.250 52.860 52.037 -0.712 0.000 0.904 43 A CB -2.117 16.820 19.000 -0.107 0.000 1.076 43 A HN 0.662 nan 8.150 nan 0.000 0.729 44 L N -0.386 120.659 121.223 -0.296 0.000 2.179 44 L HA -0.074 4.261 4.340 -0.008 0.000 0.208 44 L C 2.794 179.585 176.870 -0.131 0.000 1.096 44 L CA 2.377 57.123 54.840 -0.156 0.000 0.779 44 L CB -0.818 41.178 42.059 -0.104 0.000 0.922 44 L HN 1.005 nan 8.230 nan 0.000 0.443 45 C N -0.877 118.340 119.300 -0.139 0.000 2.440 45 C HA -0.119 4.336 4.460 -0.008 0.000 0.278 45 C C 2.558 177.525 174.990 -0.038 0.000 1.295 45 C CA 0.531 59.526 59.018 -0.040 0.000 1.738 45 C CB -1.437 26.392 27.740 0.148 0.000 1.987 45 C HN 0.699 nan 8.230 nan 0.000 0.492 46 E N 2.980 123.147 120.200 -0.055 0.000 2.153 46 E HA -0.132 4.214 4.350 -0.008 0.000 0.194 46 E C -0.590 175.994 176.600 -0.026 0.000 0.988 46 E CA 1.572 57.977 56.400 0.008 0.000 0.811 46 E CB -1.511 28.274 29.700 0.141 0.000 0.746 46 E HN 0.455 nan 8.360 nan 0.000 0.466 47 P HA -0.096 nan 4.420 nan 0.000 0.223 47 P C 0.849 178.125 177.300 -0.040 0.000 1.151 47 P CA 1.033 64.115 63.100 -0.031 0.000 0.787 47 P CB 0.139 31.824 31.700 -0.025 0.000 0.788 48 E N -1.115 119.056 120.200 -0.049 0.000 2.216 48 E HA -0.056 4.289 4.350 -0.008 0.000 0.192 48 E C 0.635 177.200 176.600 -0.059 0.000 0.988 48 E CA 0.212 56.578 56.400 -0.058 0.000 0.834 48 E CB -0.988 28.665 29.700 -0.078 0.000 0.772 48 E HN 0.167 nan 8.360 nan 0.000 0.479 49 C N 3.221 122.490 119.300 -0.053 0.000 2.657 49 C HA 0.075 4.530 4.460 -0.008 0.000 0.404 49 C C -1.074 173.893 174.990 -0.040 0.000 1.369 49 C CA -1.453 57.537 59.018 -0.047 0.000 1.665 49 C CB 0.083 27.799 27.740 -0.040 0.000 2.453 49 C HN 0.106 nan 8.230 nan 0.000 0.599 50 P HA -0.040 nan 4.420 nan 0.000 0.217 50 P C 1.130 178.426 177.300 -0.007 0.000 1.150 50 P CA 1.694 64.783 63.100 -0.018 0.000 0.832 50 P CB 0.061 31.754 31.700 -0.013 0.000 0.787 51 A N -1.031 121.789 122.820 0.001 0.000 2.238 51 A HA -0.054 4.261 4.320 -0.008 0.000 0.208 51 A C 0.737 178.321 177.584 0.001 0.000 1.177 51 A CA 0.356 52.405 52.037 0.020 0.000 0.804 51 A CB -0.844 18.183 19.000 0.046 0.000 0.823 51 A HN 0.013 nan 8.150 nan 0.000 0.482 52 Q N -2.314 117.462 119.800 -0.039 0.000 2.435 52 Q HA -0.277 4.058 4.340 -0.008 0.000 0.312 52 Q C 0.912 176.806 176.000 -0.178 0.000 1.333 52 Q CA 0.822 56.559 55.803 -0.109 0.000 0.883 52 Q CB -2.174 26.515 28.738 -0.082 0.000 1.170 52 Q HN 0.859 nan 8.270 nan 0.000 0.443 53 A N -0.830 121.927 122.820 -0.106 0.000 2.238 53 A HA 0.243 4.558 4.320 -0.008 0.000 0.210 53 A C 0.908 178.452 177.584 -0.067 0.000 1.179 53 A CA -0.021 51.997 52.037 -0.032 0.000 0.827 53 A CB 0.507 19.545 19.000 0.063 0.000 0.856 53 A HN 0.374 nan 8.150 nan 0.000 0.488 54 I N -0.146 120.303 120.570 -0.202 0.000 2.428 54 I HA 0.488 4.654 4.170 -0.008 0.000 0.296 54 I C -0.789 175.136 176.117 -0.320 0.000 0.985 54 I CA -0.277 60.992 61.300 -0.052 0.000 1.260 54 I CB 1.229 39.290 38.000 0.101 0.000 1.389 54 I HN 0.133 nan 8.210 nan 0.000 0.484 55 F N 2.297 122.316 119.950 0.116 0.000 2.645 55 F HA 0.293 4.816 4.527 -0.008 0.000 0.310 55 F C 0.338 175.883 175.800 -0.425 0.000 1.102 55 F CA -0.751 57.221 58.000 -0.048 0.000 0.952 55 F CB 1.791 40.750 39.000 -0.067 0.000 1.326 55 F HN 0.268 nan 8.300 nan 0.000 0.456 56 S N 0.662 116.026 115.700 -0.559 0.000 2.572 56 S HA 0.043 4.508 4.470 -0.008 0.000 0.279 56 S C 1.222 175.591 174.600 -0.386 0.000 1.341 56 S CA -0.096 57.467 58.200 -1.063 0.000 1.043 56 S CB 0.883 63.664 63.200 -0.698 0.000 0.887 56 S HN 0.847 nan 8.310 nan 0.000 0.516 57 E N 2.219 122.241 120.200 -0.298 0.000 2.070 57 E HA -0.242 4.104 4.350 -0.008 0.000 0.197 57 E C 0.734 177.278 176.600 -0.093 0.000 1.004 57 E CA 1.920 58.252 56.400 -0.115 0.000 0.805 57 E CB -0.177 29.480 29.700 -0.072 0.000 0.744 57 E HN 0.782 nan 8.360 nan 0.000 0.451 58 D N -0.012 120.328 120.400 -0.101 0.000 2.350 58 D HA -0.094 4.541 4.640 -0.008 0.000 0.216 58 D C 0.952 177.209 176.300 -0.071 0.000 0.968 58 D CA 0.751 54.709 54.000 -0.070 0.000 0.894 58 D CB 0.069 40.837 40.800 -0.054 0.000 0.909 58 D HN 0.403 nan 8.370 nan 0.000 0.520 59 E N 0.103 120.253 120.200 -0.083 0.000 2.481 59 E HA 0.075 4.421 4.350 -0.008 0.000 0.198 59 E C 0.119 176.621 176.600 -0.164 0.000 1.027 59 E CA -0.166 56.198 56.400 -0.059 0.000 0.900 59 E CB 1.260 30.976 29.700 0.028 0.000 0.993 59 E HN -0.053 nan 8.360 nan 0.000 0.482 60 V N 3.983 123.778 119.914 -0.198 0.000 2.557 60 V HA -0.026 4.090 4.120 -0.008 0.000 0.301 60 V C -2.054 173.826 176.094 -0.355 0.000 1.026 60 V CA -0.869 61.206 62.300 -0.374 0.000 1.137 60 V CB -0.047 31.686 31.823 -0.150 0.000 0.917 60 V HN 0.065 nan 8.190 nan 0.000 0.484 61 P HA -0.007 nan 4.420 nan 0.000 0.264 61 P C 0.963 178.177 177.300 -0.143 0.000 1.179 61 P CA 0.083 63.011 63.100 -0.287 0.000 0.763 61 P CB 0.535 32.046 31.700 -0.315 0.000 0.806 62 E N 2.235 122.382 120.200 -0.088 0.000 2.085 62 E HA -0.226 4.119 4.350 -0.008 0.000 0.194 62 E C 1.143 177.728 176.600 -0.025 0.000 0.994 62 E CA 1.647 58.018 56.400 -0.048 0.000 0.801 62 E CB -0.323 29.356 29.700 -0.036 0.000 0.743 62 E HN 0.617 nan 8.360 nan 0.000 0.453 63 D N -0.913 119.475 120.400 -0.019 0.000 2.378 63 D HA -0.142 4.494 4.640 -0.008 0.000 0.227 63 D C 1.214 177.549 176.300 0.059 0.000 1.012 63 D CA 0.464 54.471 54.000 0.012 0.000 0.905 63 D CB -0.159 40.649 40.800 0.013 0.000 0.895 63 D HN 0.218 nan 8.370 nan 0.000 0.532 64 M N -0.240 119.397 119.600 0.062 0.000 2.603 64 M HA 0.125 4.601 4.480 -0.008 0.000 0.380 64 M C 0.939 177.378 176.300 0.232 0.000 1.158 64 M CA -0.350 55.082 55.300 0.221 0.000 0.921 64 M CB 1.111 33.791 32.600 0.133 0.000 1.417 64 M HN -0.197 nan 8.290 nan 0.000 0.523 65 Q N 1.072 120.921 119.800 0.083 0.000 2.181 65 Q HA -0.182 4.153 4.340 -0.008 0.000 0.205 65 Q C 1.194 177.216 176.000 0.036 0.000 0.980 65 Q CA 1.720 57.550 55.803 0.044 0.000 0.862 65 Q CB -0.173 28.564 28.738 -0.002 0.000 0.905 65 Q HN 0.582 nan 8.270 nan 0.000 0.429 66 E N 0.131 120.314 120.200 -0.030 0.000 2.171 66 E HA -0.172 4.174 4.350 -0.008 0.000 0.197 66 E C 1.571 178.038 176.600 -0.222 0.000 0.997 66 E CA 0.931 57.225 56.400 -0.176 0.000 0.810 66 E CB -0.579 28.916 29.700 -0.342 0.000 0.738 66 E HN 0.331 nan 8.360 nan 0.000 0.467 67 F N 0.281 120.242 119.950 0.019 0.000 2.365 67 F HA -0.024 4.499 4.527 -0.005 0.000 0.300 67 F C 1.892 177.734 175.800 0.069 0.000 1.090 67 F CA 0.664 58.710 58.000 0.076 0.000 1.408 67 F CB -0.203 38.877 39.000 0.134 0.000 1.060 67 F HN 0.001 nan 8.300 nan 0.000 0.534 68 I N -0.466 120.204 120.570 0.167 0.000 2.163 68 I HA -0.315 3.851 4.170 -0.008 0.000 0.240 68 I C 2.565 178.703 176.117 0.034 0.000 1.081 68 I CA 1.547 62.903 61.300 0.093 0.000 1.353 68 I CB -0.584 37.444 38.000 0.047 0.000 1.054 68 I HN 0.165 nan 8.210 nan 0.000 0.407 69 Q N 1.054 120.847 119.800 -0.011 0.000 2.172 69 Q HA -0.150 4.185 4.340 -0.008 0.000 0.200 69 Q C 2.410 178.369 176.000 -0.068 0.000 0.964 69 Q CA 1.060 56.834 55.803 -0.049 0.000 0.855 69 Q CB 0.134 28.831 28.738 -0.068 0.000 0.918 69 Q HN 0.523 nan 8.270 nan 0.000 0.444 70 L N 0.733 121.917 121.223 -0.065 0.000 2.083 70 L HA -0.216 4.120 4.340 -0.008 0.000 0.209 70 L C 2.182 179.043 176.870 -0.015 0.000 1.083 70 L CA 1.152 55.950 54.840 -0.071 0.000 0.752 70 L CB -0.475 41.539 42.059 -0.075 0.000 0.899 70 L HN 0.406 nan 8.230 nan 0.000 0.433 71 N N -0.344 118.397 118.700 0.069 0.000 2.106 71 N HA -0.168 4.568 4.740 -0.008 0.000 0.188 71 N C 1.847 177.306 175.510 -0.085 0.000 1.029 71 N CA 1.319 54.400 53.050 0.051 0.000 0.848 71 N CB 0.020 38.565 38.487 0.098 0.000 1.007 71 N HN 0.311 nan 8.380 nan 0.000 0.423 72 A N 2.194 124.956 122.820 -0.097 0.000 1.873 72 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 72 A C 2.076 179.511 177.584 -0.248 0.000 1.193 72 A CA 1.414 53.347 52.037 -0.174 0.000 0.629 72 A CB -0.460 18.473 19.000 -0.111 0.000 0.826 72 A HN 0.258 nan 8.150 nan 0.000 0.447 73 E N -0.024 120.055 120.200 -0.202 0.000 2.031 73 E HA -0.142 4.204 4.350 -0.008 0.000 0.193 73 E C 2.088 178.500 176.600 -0.313 0.000 0.994 73 E CA 1.202 57.465 56.400 -0.227 0.000 0.800 73 E CB -0.529 29.054 29.700 -0.196 0.000 0.752 73 E HN 0.665 nan 8.360 nan 0.000 0.447 74 L N 0.661 121.652 121.223 -0.388 0.000 2.291 74 L HA -0.040 4.296 4.340 -0.008 0.000 0.214 74 L C 2.444 179.029 176.870 -0.475 0.000 1.120 74 L CA 0.585 55.028 54.840 -0.661 0.000 0.799 74 L CB -0.421 40.999 42.059 -1.065 0.000 0.925 74 L HN 0.047 nan 8.230 nan 0.000 0.446 75 A N -0.442 122.167 122.820 -0.351 0.000 2.070 75 A HA -0.162 4.153 4.320 -0.008 0.000 0.220 75 A C 2.182 179.433 177.584 -0.555 0.000 1.159 75 A CA 1.249 53.028 52.037 -0.430 0.000 0.656 75 A CB -0.204 18.430 19.000 -0.611 0.000 0.800 75 A HN 0.298 nan 8.150 nan 0.000 0.453 76 E N -0.475 119.480 120.200 -0.407 0.000 2.216 76 E HA -0.060 4.285 4.350 -0.008 0.000 0.192 76 E C 2.000 178.506 176.600 -0.156 0.000 0.988 76 E CA 1.493 57.736 56.400 -0.263 0.000 0.834 76 E CB 0.054 29.632 29.700 -0.203 0.000 0.772 76 E HN 0.649 nan 8.360 nan 0.000 0.479 77 V N -3.630 116.191 119.914 -0.156 0.000 3.621 77 V HA 0.219 4.334 4.120 -0.008 0.000 0.263 77 V C 0.587 176.803 176.094 0.203 0.000 1.272 77 V CA -0.363 61.922 62.300 -0.026 0.000 1.080 77 V CB -0.064 31.704 31.823 -0.092 0.000 0.816 77 V HN -0.053 nan 8.190 nan 0.000 0.451 78 W N 2.161 123.477 121.300 0.027 0.000 2.436 78 W HA 0.649 5.305 4.660 -0.005 0.000 0.347 78 W C -2.336 174.316 176.519 0.223 0.000 1.136 78 W CA -2.797 54.620 57.345 0.119 0.000 1.286 78 W CB 0.368 29.921 29.460 0.155 0.000 1.253 78 W HN 0.023 nan 8.180 nan 0.000 0.617 79 P HA 0.001 nan 4.420 nan 0.000 0.274 79 P C -0.316 177.184 177.300 0.333 0.000 1.231 79 P CA -0.256 63.024 63.100 0.299 0.000 0.790 79 P CB 0.956 32.737 31.700 0.135 0.000 0.951 80 N N 2.127 120.962 118.700 0.225 0.000 2.497 80 N HA 0.167 4.902 4.740 -0.008 0.000 0.268 80 N C -0.648 174.798 175.510 -0.107 0.000 1.171 80 N CA -0.346 52.616 53.050 -0.146 0.000 0.948 80 N CB 0.396 38.820 38.487 -0.105 0.000 1.069 80 N HN 0.414 nan 8.380 nan 0.000 0.460 81 I N 3.101 123.577 120.570 -0.156 0.000 2.433 81 I HA 0.200 4.366 4.170 -0.008 0.000 0.292 81 I C 0.795 176.850 176.117 -0.104 0.000 1.001 81 I CA -0.321 60.923 61.300 -0.094 0.000 1.119 81 I CB 1.627 39.583 38.000 -0.073 0.000 1.289 81 I HN 0.679 nan 8.210 nan 0.000 0.438 82 T N 1.528 116.030 114.554 -0.087 0.000 2.958 82 T HA 0.373 4.719 4.350 -0.008 0.000 0.256 82 T C 0.390 175.039 174.700 -0.086 0.000 0.983 82 T CA -0.174 61.878 62.100 -0.080 0.000 0.924 82 T CB 0.142 68.975 68.868 -0.057 0.000 1.136 82 T HN 0.577 nan 8.240 nan 0.000 0.506 83 E N 1.135 121.284 120.200 -0.085 0.000 2.256 83 E HA 0.429 4.774 4.350 -0.008 0.000 0.267 83 E C -0.935 175.605 176.600 -0.100 0.000 0.892 83 E CA -0.941 55.409 56.400 -0.084 0.000 0.775 83 E CB 2.248 31.910 29.700 -0.063 0.000 1.207 83 E HN 0.131 nan 8.360 nan 0.000 0.420 84 K N 3.062 123.400 120.400 -0.104 0.000 2.448 84 K HA 0.014 4.329 4.320 -0.008 0.000 0.278 84 K C -0.235 176.317 176.600 -0.081 0.000 1.009 84 K CA 0.315 56.538 56.287 -0.106 0.000 0.995 84 K CB 0.456 32.897 32.500 -0.098 0.000 0.917 84 K HN 0.462 nan 8.250 nan 0.000 0.481 85 K N 2.586 122.939 120.400 -0.077 0.000 2.208 85 K HA 0.300 4.615 4.320 -0.008 0.000 0.241 85 K C -0.800 175.770 176.600 -0.052 0.000 1.087 85 K CA -0.934 55.318 56.287 -0.059 0.000 0.883 85 K CB 0.510 32.975 32.500 -0.057 0.000 1.360 85 K HN 0.414 nan 8.250 nan 0.000 0.496 86 D N 2.174 122.550 120.400 -0.040 0.000 2.399 86 D HA 0.185 4.821 4.640 -0.008 0.000 0.241 86 D C -2.007 174.275 176.300 -0.030 0.000 1.133 86 D CA -0.653 53.328 54.000 -0.031 0.000 0.890 86 D CB 0.855 41.641 40.800 -0.023 0.000 1.201 86 D HN 0.227 nan 8.370 nan 0.000 0.432 87 P HA 0.080 nan 4.420 nan 0.000 0.271 87 P C 0.040 177.337 177.300 -0.005 0.000 1.233 87 P CA -0.354 62.739 63.100 -0.012 0.000 0.789 87 P CB 0.639 32.340 31.700 0.000 0.000 0.951 88 L N 2.619 123.842 121.223 0.000 0.000 2.483 88 L HA 0.011 4.347 4.340 -0.008 0.000 0.276 88 L C -1.087 175.797 176.870 0.024 0.000 1.213 88 L CA -1.043 53.797 54.840 0.001 0.000 0.843 88 L CB -0.159 41.893 42.059 -0.011 0.000 1.107 88 L HN 0.375 nan 8.230 nan 0.000 0.487 89 P HA -0.149 nan 4.420 nan 0.000 0.216 89 P C 0.225 177.564 177.300 0.066 0.000 1.150 89 P CA 1.265 64.386 63.100 0.036 0.000 0.843 89 P CB 0.190 31.907 31.700 0.029 0.000 0.787 90 D N -1.911 118.556 120.400 0.111 0.000 2.491 90 D HA 0.239 4.874 4.640 -0.008 0.000 0.228 90 D C 1.500 177.947 176.300 0.246 0.000 1.183 90 D CA -0.043 54.067 54.000 0.183 0.000 0.827 90 D CB -0.235 40.739 40.800 0.290 0.000 0.989 90 D HN -0.021 nan 8.370 nan 0.000 0.494 91 A N 1.234 124.148 122.820 0.156 0.000 1.927 91 A HA -0.269 4.047 4.320 -0.008 0.000 0.220 91 A C 1.985 179.660 177.584 0.152 0.000 1.185 91 A CA 1.848 53.976 52.037 0.153 0.000 0.639 91 A CB -0.388 18.661 19.000 0.082 0.000 0.820 91 A HN 0.427 nan 8.150 nan 0.000 0.451 92 E N -1.165 119.091 120.200 0.093 0.000 2.435 92 E HA -0.069 4.276 4.350 -0.008 0.000 0.195 92 E C 0.936 177.551 176.600 0.026 0.000 1.029 92 E CA 0.812 57.246 56.400 0.057 0.000 0.865 92 E CB -0.156 29.561 29.700 0.029 0.000 0.833 92 E HN 0.446 nan 8.360 nan 0.000 0.510 93 D N 0.614 121.021 120.400 0.012 0.000 2.123 93 D HA -0.083 4.553 4.640 -0.008 0.000 0.200 93 D C 0.656 176.825 176.300 -0.218 0.000 0.976 93 D CA 0.929 54.840 54.000 -0.148 0.000 0.831 93 D CB -0.118 40.538 40.800 -0.240 0.000 0.974 93 D HN 0.374 nan 8.370 nan 0.000 0.469 94 W N 0.847 122.147 121.300 -0.000 0.000 3.139 94 W HA 0.111 4.767 4.660 -0.006 0.000 0.260 94 W C 0.359 176.891 176.519 0.022 0.000 1.312 94 W CA -0.543 56.806 57.345 0.007 0.000 1.606 94 W CB 0.181 29.639 29.460 -0.002 0.000 1.118 94 W HN -0.180 nan 8.180 nan 0.000 0.675 95 D N -0.187 120.326 120.400 0.187 0.000 2.348 95 D HA 0.290 4.926 4.640 -0.008 0.000 0.253 95 D C 1.328 177.681 176.300 0.088 0.000 1.161 95 D CA 1.475 55.553 54.000 0.129 0.000 0.876 95 D CB 0.977 41.830 40.800 0.088 0.000 1.160 95 D HN 0.221 nan 8.370 nan 0.000 0.459 96 G N 2.289 111.145 108.800 0.093 0.000 2.217 96 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.246 96 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.246 96 G C 0.378 175.322 174.900 0.073 0.000 0.990 96 G CA 0.213 45.354 45.100 0.069 0.000 0.627 96 G HN 0.603 nan 8.290 nan 0.000 0.522 97 V N 0.870 120.844 119.914 0.100 0.000 2.732 97 V HA 0.596 4.712 4.120 -0.008 0.000 0.297 97 V C 0.630 176.813 176.094 0.147 0.000 1.060 97 V CA -0.013 62.352 62.300 0.108 0.000 1.038 97 V CB 1.617 33.506 31.823 0.110 0.000 1.003 97 V HN 0.318 nan 8.190 nan 0.000 0.481 98 K N 2.057 122.534 120.400 0.129 0.000 2.123 98 K HA 0.673 4.988 4.320 -0.008 0.000 0.259 98 K C 0.517 177.206 176.600 0.148 0.000 0.960 98 K CA 0.482 56.845 56.287 0.126 0.000 0.872 98 K CB 1.475 34.029 32.500 0.090 0.000 1.079 98 K HN 0.935 nan 8.250 nan 0.000 0.440 99 G N 1.978 110.865 108.800 0.145 0.000 2.149 99 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.235 99 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.235 99 G C 0.416 175.412 174.900 0.159 0.000 1.018 99 G CA 0.391 45.571 45.100 0.134 0.000 0.728 99 G HN 0.617 nan 8.290 nan 0.000 0.508 100 K N -0.703 119.819 120.400 0.203 0.000 2.439 100 K HA 0.134 4.450 4.320 -0.008 0.000 0.197 100 K C 2.447 179.124 176.600 0.129 0.000 1.041 100 K CA 0.846 57.274 56.287 0.235 0.000 0.970 100 K CB -0.035 32.594 32.500 0.215 0.000 0.773 100 K HN 0.390 nan 8.250 nan 0.000 0.479 101 L N 2.646 123.939 121.223 0.117 0.000 2.103 101 L HA -0.300 4.035 4.340 -0.008 0.000 0.215 101 L C 2.394 179.229 176.870 -0.058 0.000 1.080 101 L CA 1.884 56.746 54.840 0.038 0.000 0.764 101 L CB -0.638 41.439 42.059 0.030 0.000 0.890 101 L HN 0.292 nan 8.230 nan 0.000 0.435 102 Q N -2.068 117.673 119.800 -0.097 0.000 2.297 102 Q HA -0.239 4.097 4.340 -0.008 0.000 0.208 102 Q C 1.158 176.989 176.000 -0.280 0.000 0.981 102 Q CA 2.182 57.860 55.803 -0.209 0.000 0.876 102 Q CB -0.648 27.922 28.738 -0.280 0.000 0.921 102 Q HN 0.680 nan 8.270 nan 0.000 0.446 103 H N -0.289 118.748 119.070 -0.055 0.000 2.549 103 H HA 0.256 4.808 4.556 -0.007 0.000 0.279 103 H C -0.404 174.869 175.328 -0.092 0.000 1.018 103 H CA -0.705 55.285 56.048 -0.096 0.000 1.175 103 H CB 0.549 30.193 29.762 -0.198 0.000 1.485 103 H HN 0.121 nan 8.280 nan 0.000 0.543 104 L N 2.399 123.623 121.223 0.002 0.000 2.513 104 L HA 0.012 4.347 4.340 -0.008 0.000 0.272 104 L C -0.030 176.877 176.870 0.062 0.000 1.187 104 L CA 0.463 55.305 54.840 0.003 0.000 0.895 104 L CB 0.399 42.417 42.059 -0.069 0.000 1.147 104 L HN 0.190 nan 8.230 nan 0.000 0.483 105 E N 5.298 125.565 120.200 0.111 0.000 2.191 105 E HA 0.373 4.718 4.350 -0.008 0.000 0.278 105 E C -0.632 176.137 176.600 0.281 0.000 0.972 105 E CA -0.840 55.636 56.400 0.127 0.000 0.804 105 E CB 1.751 31.491 29.700 0.067 0.000 1.110 105 E HN 0.548 nan 8.360 nan 0.000 0.394 106 R N 0.000 120.673 120.500 0.288 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 106 R CA 0.000 56.382 56.100 0.470 0.000 0.921 106 R CB 0.000 30.450 30.300 0.250 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535